data_65O # _chem_comp.id 65O _chem_comp.name "5-methyl-6-(naphthalen-1-ylsulfanyl)thieno[2,3-d]pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 N4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-28 _chem_comp.pdbx_modified_date 2017-01-26 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 338.450 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 65O _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5HVB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 65O C4 C1 C 0 1 Y N N -2.733 -17.996 2.051 2.051 -0.729 -0.467 C4 65O 1 65O C5 C2 C 0 1 Y N N -2.439 -18.761 0.947 2.559 0.443 0.097 C5 65O 2 65O C6 C3 C 0 1 Y N N -2.358 -20.131 1.171 3.944 0.484 0.399 C6 65O 3 65O N1 N1 N 0 1 Y N N -2.521 -20.660 2.361 4.691 -0.578 0.137 N1 65O 4 65O N3 N2 N 0 1 Y N N -2.999 -18.528 3.278 2.882 -1.755 -0.698 N3 65O 5 65O CAA C4 C 0 1 N N N -1.749 -18.371 -1.608 1.812 2.807 0.870 CAA 65O 6 65O CAQ C5 C 0 1 Y N N -2.188 -17.944 -0.159 1.528 1.450 0.280 CAQ 65O 7 65O NAC N3 N 0 1 N N N -2.064 -21.040 0.163 4.507 1.617 0.959 NAC 65O 8 65O C2 C6 C 0 1 Y N N -2.840 -19.854 3.414 4.165 -1.671 -0.400 C2 65O 9 65O NAB N4 N 0 1 N N N -2.992 -20.398 4.615 4.987 -2.757 -0.657 NAB 65O 10 65O SAN S1 S 0 1 Y N N -2.791 -16.247 1.564 0.325 -0.556 -0.747 SAN 65O 11 65O CAS C7 C 0 1 Y N N -2.287 -16.605 0.016 0.317 1.079 -0.115 CAS 65O 12 65O SAM S2 S 0 1 N N N -1.913 -15.236 -1.280 -1.118 2.098 -0.011 SAM 65O 13 65O CAR C8 C 0 1 Y N N -3.464 -14.804 -1.947 -2.410 1.017 -0.527 CAR 65O 14 65O CAU C9 C 0 1 Y N N -3.963 -13.479 -1.817 -2.894 0.017 0.346 CAU 65O 15 65O CAJ C10 C 0 1 Y N N -3.211 -12.505 -1.147 -2.366 -0.142 1.635 CAJ 65O 16 65O CAE C11 C 0 1 Y N N -3.720 -11.202 -0.991 -2.858 -1.116 2.450 CAE 65O 17 65O CAD C12 C 0 1 Y N N -4.962 -10.847 -1.535 -3.879 -1.961 2.022 CAD 65O 18 65O CAH C13 C 0 1 Y N N -5.713 -11.814 -2.225 -4.415 -1.836 0.776 CAH 65O 19 65O CAT C14 C 0 1 Y N N -5.234 -13.139 -2.355 -3.933 -0.841 -0.091 CAT 65O 20 65O CAI C15 C 0 1 Y N N -5.990 -14.112 -3.033 -4.464 -0.683 -1.383 CAI 65O 21 65O CAF C16 C 0 1 Y N N -5.476 -15.414 -3.182 -3.978 0.290 -2.204 CAF 65O 22 65O CAG C17 C 0 1 Y N N -4.232 -15.760 -2.614 -2.962 1.142 -1.785 CAG 65O 23 65O H1 H1 H 0 1 N N N -0.651 -18.422 -1.659 1.809 2.738 1.958 H1 65O 24 65O H2 H2 H 0 1 N N N -2.173 -19.358 -1.843 2.789 3.154 0.531 H2 65O 25 65O H3 H3 H 0 1 N N N -2.116 -17.632 -2.335 1.045 3.511 0.549 H3 65O 26 65O H4 H4 H 0 1 N N N -2.030 -21.963 0.546 3.964 2.407 1.106 H4 65O 27 65O H5 H5 H 0 1 N N N -2.773 -20.997 -0.541 5.446 1.622 1.205 H5 65O 28 65O H6 H6 H 0 1 N N N -2.838 -21.384 4.557 5.932 -2.711 -0.444 H6 65O 29 65O H7 H7 H 0 1 N N N -2.332 -19.995 5.249 4.617 -3.563 -1.049 H7 65O 30 65O H8 H8 H 0 1 N N N -2.238 -12.755 -0.749 -1.573 0.506 1.980 H8 65O 31 65O H9 H9 H 0 1 N N N -3.147 -10.467 -0.446 -2.449 -1.236 3.443 H9 65O 32 65O H10 H10 H 0 1 N N N -5.338 -9.841 -1.425 -4.251 -2.726 2.687 H10 65O 33 65O H11 H11 H 0 1 N N N -6.664 -11.543 -2.660 -5.207 -2.497 0.458 H11 65O 34 65O H12 H12 H 0 1 N N N -6.960 -13.862 -3.437 -5.256 -1.332 -1.725 H12 65O 35 65O H13 H13 H 0 1 N N N -6.038 -16.153 -3.735 -4.392 0.404 -3.195 H13 65O 36 65O H14 H14 H 0 1 N N N -3.870 -16.774 -2.696 -2.595 1.905 -2.455 H14 65O 37 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 65O CAF CAI DOUB Y N 1 65O CAF CAG SING Y N 2 65O CAI CAT SING Y N 3 65O CAG CAR DOUB Y N 4 65O CAT CAH DOUB Y N 5 65O CAT CAU SING Y N 6 65O CAH CAD SING Y N 7 65O CAR CAU SING Y N 8 65O CAR SAM SING N N 9 65O CAU CAJ DOUB Y N 10 65O CAA CAQ SING N N 11 65O CAD CAE DOUB Y N 12 65O SAM CAS SING N N 13 65O CAJ CAE SING Y N 14 65O CAQ CAS DOUB Y N 15 65O CAQ C5 SING Y N 16 65O CAS SAN SING Y N 17 65O NAC C6 SING N N 18 65O C5 C6 DOUB Y N 19 65O C5 C4 SING Y N 20 65O C6 N1 SING Y N 21 65O SAN C4 SING Y N 22 65O C4 N3 DOUB Y N 23 65O N1 C2 DOUB Y N 24 65O N3 C2 SING Y N 25 65O C2 NAB SING N N 26 65O CAA H1 SING N N 27 65O CAA H2 SING N N 28 65O CAA H3 SING N N 29 65O NAC H4 SING N N 30 65O NAC H5 SING N N 31 65O NAB H6 SING N N 32 65O NAB H7 SING N N 33 65O CAJ H8 SING N N 34 65O CAE H9 SING N N 35 65O CAD H10 SING N N 36 65O CAH H11 SING N N 37 65O CAI H12 SING N N 38 65O CAF H13 SING N N 39 65O CAG H14 SING N N 40 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 65O SMILES ACDLabs 12.01 "c12nc(nc(c1c(C)c(s2)Sc4c3ccccc3ccc4)N)N" 65O InChI InChI 1.03 "InChI=1S/C17H14N4S2/c1-9-13-14(18)20-17(19)21-15(13)23-16(9)22-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3,(H4,18,19,20,21)" 65O InChIKey InChI 1.03 DSWPJTXRDPNDRO-UHFFFAOYSA-N 65O SMILES_CANONICAL CACTVS 3.385 "Cc1c(Sc2cccc3ccccc23)sc4nc(N)nc(N)c14" 65O SMILES CACTVS 3.385 "Cc1c(Sc2cccc3ccccc23)sc4nc(N)nc(N)c14" 65O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c2c(nc(nc2sc1Sc3cccc4c3cccc4)N)N" 65O SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c2c(nc(nc2sc1Sc3cccc4c3cccc4)N)N" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 65O "SYSTEMATIC NAME" ACDLabs 12.01 "5-methyl-6-(naphthalen-1-ylsulfanyl)thieno[2,3-d]pyrimidine-2,4-diamine" 65O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-methyl-6-naphthalen-1-ylsulfanyl-thieno[2,3-d]pyrimidine-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 65O "Create component" 2016-01-28 RCSB 65O "Initial release" 2017-02-01 RCSB #